[3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid

C5H9N4O5P — CID 54558123

IUPAC[3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
SMILESO=NOC(CCP(=O)(O)O)c1ncn[nH]1
InChIInChI=1S/C5H9N4O5P/c10-9-14-4(1-2-15(11,12)13)5-6-3-7-8-5/h3-4H,1-2H2,(H,6,7,8)(H2,11,12,13)
InChIKeyZOPLQBMVIIBYJP-UHFFFAOYSA-N
MW236.12 g/mol
LogP0.11
Rot. Bonds6

About [3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid

[3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid (PubChem CID 54558123) has the molecular formula C5H9N4O5P and a molecular weight of 236.12 g/mol. Its IUPAC name is [3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid.

Molecular Properties

Compound Name[3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
PubChem CID54558123
Molecular FormulaC5H9N4O5P
Molecular Weight236.12 g/mol
Exact Mass236.03
IUPAC Name[3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
SMILESO=NOC(CCP(=O)(O)O)c1ncn[nH]1
InChIInChI=1S/C5H9N4O5P/c10-9-14-4(1-2-15(11,12)13)5-6-3-7-8-5/h3-4H,1-2H2,(H,6,7,8)(H2,11,12,13)
InChIKeyZOPLQBMVIIBYJP-UHFFFAOYSA-N
XLogP0.11
TPSA137.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 54210776
[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 54104508
oxo-bis[1-(1H-1,2,4-triazol-5-yl)propoxy]phosphanium
CID 57256431
1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid
CID 54085779
3-(1H-1,2,4-triazol-5-yl)butanoic acid
CID 83389337
2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 106282694
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
methane;5-propan-2-yl-1H-1,2,4-triazole
CID 158048677
1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 67570980
(1S)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 124509417
methyl 2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propanoate
CID 171863476
3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 65362596

Frequently Asked Questions

What is the IUPAC name of [3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The IUPAC name of [3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid (CID 54558123) is [3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid.
What is the SMILES notation for [3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The canonical SMILES for [3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid is O=NOC(CCP(=O)(O)O)c1ncn[nH]1.
What is the InChIKey of [3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The InChIKey is ZOPLQBMVIIBYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N4O5P/c10-9-14-4(1-2-15(11,12)13)5-6-3-7-8-5/h3-4H,1-2H2,(H,6,7,8)(H2,11,12,13).
What are the key properties of [3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
[3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid has a molecular weight of 236.12 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid is sourced from PubChem (CID 54558123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).